Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11137
- Core Entity Id
- 15544
- Source Entity Count
- 1
- Preferred Name
- Apiopaeonoside
- Name En
- Pubchem Id
- 127509
- Smiles Canonical
- CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
- Molecular Formula
- C20H28O12
- Molecular Weight
- 460.4320
- Inchikey
- IRLNKOAURQPXIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
- Cas Id
- 100291-86-9
- Ob Score
- 16.7330
- Mol Logp
- -2.4586
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apiopaeonoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Apiopaeonoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apiopaeonoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apiopaeonoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
apiopaeonoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
apiopaeonoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
100291-86-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
100291-86-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34166
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34166
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apiopeonoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Apiopeonoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP10893
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP10893
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40905328
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40905328
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-[2-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-4-methoxyphenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-[2-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-4-methoxyphenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2161
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2161
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone100291-86-9AC-34166ApiopeonosideBCP10893DTXSID40905328Ethanone, 1-[2-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-4-methoxyphenyl]-HY-N2161
Cross References
Trusted external identifiers retained for this final record.
Cas
100291-86-9
Herb
HBIN016494
Npass
NPC17150
Tcmsp
MOL007364
Sym Map
SMIT08813
Tcm Id
6726
Pub Chem
127509
Tcmbank
TCMBANKIN030796
Etcm Ingredient
apiopaeonoside
Itcmdb Generated
ITX-INGREDIENT-7E061277643E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3
Mol Wt
460.4320000000002
Cas Id
100291-86-9
Smiles
CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Mol Log P
-2.458599999999997
Version
v1,v2
In Ch Ikey
IRLNKOAURQPXIQ-UHFFFAOYSA-N
Ob Score
16.73316.73323816.73323846
Suppress
0
Num Hdonors
6
Drug Likeness
0.225
Num Hacceptors
12
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Molecule Weight
460.48
Canonical Smiles
CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Herb Alias Names
100291-86-9Apiopeonoside1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanoneEthanone, 1-[2-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-4-methoxyphenyl]-Ethanone, 1-(2-((6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-4-methoxyphenyl)-DTXSID40905328BCP10893HY-N2161AC-34166
Molecular Weight
460.160
Molecular Weight
460.43
Molecular Formula
C20H28O12
Molecular Formula
C20H28O12
Molecular Formula
C20H28O12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.225